Heme proteins utilize the heme cofactor, an iron porphyrin, to perform a diverse range of
reactions including dioxygen binding and transport, electron transfer, and oxidation …

The accurate and reliable calculation of different electronic states in transition metal systems
is a persistent challenge for theoretical chemistry. The widespread use of density functional …

Despite decades of effort, no earth-abundant homogeneous catalysts have been discovered
that can selectively oxidize methane to methanol. We exploit active learning to …

Catalytic processes are crucially important for many practical chemical applications.
Heterogeneous catalysts are especially appealing because of their high stability and the …

Heme-iron oxidoreductases operating through the high-valent FeIVO intermediates perform
crucial and complicated transformations, such as oxidations of unreactive saturated …

Metal–oxo moieties are important catalytic intermediates in the selective partial oxidation of
hydrocarbons and in water splitting. Stable metal–oxo species have reactive properties that …

C–H bond activation mediated by oxo-iron (IV) species represents the key step of many
heme and nonheme O2-activating enzymes. Of crucial interest is the effect of spin state of …

The complete active space second order perturbation theory (CASPT2) can be extended to
larger active spaces by using the density matrix renormalization group (DMRG) as solver …

Predicting and understanding the chemical bond is one of the major challenges of
computational quantum chemistry. Kohn–Sham density functional theory (KS-DFT) is the …

Oxo-iron (V) species have been implicated in the catalytic cycle of the Rieske dioxygenase.
Their synthetic analog,[FeV (O)(OC (O) CH3)(PyNMe3)] 2+(1, PyNMe3= 3, 6, 9, 15 …